tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C100H142FN11O20 — CID 169300139

About tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 169300139) has the molecular formula C100H142FN11O20 and a molecular weight of 1837.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 169300139
• Molecular Formula: C100H142FN11O20
• Molecular Weight: 1837.29 g/mol
• Exact Mass: 1836.04
• IUPAC Name: tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: CCc1cc(OCCCCNC(=O)OC(C)(C)C)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C100H142FN11O20/c1-25-66-53-72(126-48-29-28-47-104-94(123)132-99(18,19)20)44-45-73(66)67-37-35-64(36-38-67)52-77(88(117)105-76(34-30-31-65-50-60(2)49-61(3)51-65)87(116)110-86(74-46-43-71(124-23)54-80(74)125-24)68-39-41-70(42-40-68)127-59-82(114)103-22)106-89(118)78(55-83(115)131-98(15,16)17)107-90(119)79(58-128-95(6,7)8)108-91(120)84(62(4)129-96(9,10)11)111-93(122)100(21,56-69-32-26-27-33-75(69)101)112-92(121)85(109-81(113)57-102)63(5)130-97(12,13)14/h26-27,32-33,35-46,49-51,53-54,62-63,76-79,84-86H,25,28-31,34,47-48,52,55-59,102H2,1-24H3,(H,103,114)(H,104,123)(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,113)(H,110,116)(H,111,122)(H,112,121)/t62-,63-,76+,77+,78+,79+,84+,85+,86?,100+/m1/s1
• InChIKey: QUGWCYXOOKNEJX-GKUCFWJGSA-N
• XLogP: 10.91
• TPSA: 417.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1837.29
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 169300139) is tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is CCc1cc(OCCCCNC(=O)OC(C)(C)C)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1.

What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is QUGWCYXOOKNEJX-GKUCFWJGSA-N. The full InChI is InChI=1S/C100H142FN11O20/c1-25-66-53-72(126-48-29-28-47-104-94(123)132-99(18,19)20)44-45-73(66)67-37-35-64(36-38-67)52-77(88(117)105-76(34-30-31-65-50-60(2)49-61(3)51-65)87(116)110-86(74-46-43-71(124-23)54-80(74)125-24)68-39-41-70(42-40-68)127-59-82(114)103-22)106-89(118)78(55-83(115)131-98(15,16)17)107-90(119)79(58-128-95(6,7)8)108-91(120)84(62(4)129-96(9,10)11)111-93(122)100(21,56-69-32-26-27-33-75(69)101)112-92(121)85(109-81(113)57-102)63(5)130-97(12,13)14/h26-27,32-33,35-46,49-51,53-54,62-63,76-79,84-86H,25,28-31,34,47-48,52,55-59,102H2,1-24H3,(H,103,114)(H,104,123)(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,113)(H,110,116)(H,111,122)(H,112,121)/t62-,63-,76+,77+,78+,79+,84+,85+,86?,100+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1837.29 g/mol, XLogP of 10.91, 47 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 169300139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).